[3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate

C23H28FN5O3 — CID 122505876

IUPAC[3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate
SMILESCc1ccc(-c2cc(OC(=O)NC(C)CCCC(C)(C)O)cc(-n3cnnn3)c2)c(F)c1
InChIInChI=1S/C23H28FN5O3/c1-15-7-8-20(21(24)10-15)17-11-18(29-14-25-27-28-29)13-19(12-17)32-22(30)26-16(2)6-5-9-23(3,4)31/h7-8,10-14,16,31H,5-6,9H2,1-4H3,(H,26,30)
InChIKeyQVEFKXSBIWCDAN-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.19
Rot. Bonds8

About [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate

[3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate (PubChem CID 122505876) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate.

Molecular Properties

Compound Name[3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate
PubChem CID122505876
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name[3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate
SMILESCc1ccc(-c2cc(OC(=O)NC(C)CCCC(C)(C)O)cc(-n3cnnn3)c2)c(F)c1
InChIInChI=1S/C23H28FN5O3/c1-15-7-8-20(21(24)10-15)17-11-18(29-14-25-27-28-29)13-19(12-17)32-22(30)26-16(2)6-5-9-23(3,4)31/h7-8,10-14,16,31H,5-6,9H2,1-4H3,(H,26,30)
InChIKeyQVEFKXSBIWCDAN-UHFFFAOYSA-N
XLogP4.19
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505923
[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505921
[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate
CID 122635710
N-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-(tetrazol-1-yl)benzamide
CID 24889642
3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid
CID 67316601
[3-(5-ethyltetrazol-1-yl)-5-(4-methylphenyl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505838
[3-[5-(methoxymethyl)tetrazol-1-yl]-5-(4-methylphenyl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505841
3-(2-chloro-4-methylphenyl)-N-[1-(3-fluoropiperidin-1-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide
CID 76643026
[3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505945
[3-(2-chloro-4-fluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505937
3-(2-fluorophenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-(tetrazol-1-yl)benzamide
CID 76643056
3-(4-methylphenyl)-N-(3-oxopentan-2-yl)-5-(tetrazol-1-yl)benzamide
CID 129154966

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate?
The IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate (CID 122505876) is [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate.
What is the SMILES notation for [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate?
The canonical SMILES for [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate is Cc1ccc(-c2cc(OC(=O)NC(C)CCCC(C)(C)O)cc(-n3cnnn3)c2)c(F)c1.
What is the InChIKey of [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate?
The InChIKey is QVEFKXSBIWCDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-15-7-8-20(21(24)10-15)17-11-18(29-14-25-27-28-29)13-19(12-17)32-22(30)26-16(2)6-5-9-23(3,4)31/h7-8,10-14,16,31H,5-6,9H2,1-4H3,(H,26,30).
What are the key properties of [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate?
[3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate has a molecular weight of 441.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-methylphenyl)-5-(tetrazol-1-yl)phenyl] N-(6-hydroxy-6-methylheptan-2-yl)carbamate is sourced from PubChem (CID 122505876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).